(1S,2S,3R,4R)-2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-iodobicyclo[2.2.1]heptane

C9H10ClF4I — CID 101419423

IUPAC(1S,2S,3R,4R)-2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-iodobicyclo[2.2.1]heptane
SMILESFC(F)(Cl)C(F)(F)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1I
InChIInChI=1S/C9H10ClF4I/c10-9(13,14)8(11,12)6-4-1-2-5(3-4)7(6)15/h4-7H,1-3H2/t4-,5+,6+,7+/m0/s1
InChIKeyJLUVWZGXZKGTCX-BDVNFPICSA-N
MW356.53 g/mol
LogP4.30
Rot. Bonds2

About (1S,2S,3R,4R)-2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-iodobicyclo[2.2.1]heptane

(1S,2S,3R,4R)-2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-iodobicyclo[2.2.1]heptane (PubChem CID 101419423) has the molecular formula C9H10ClF4I and a molecular weight of 356.53 g/mol. Its IUPAC name is (1S,2S,3R,4R)-2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-iodobicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2S,3R,4R)-2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-iodobicyclo[2.2.1]heptane
PubChem CID101419423
Molecular FormulaC9H10ClF4I
Molecular Weight356.53 g/mol
Exact Mass355.95
IUPAC Name(1S,2S,3R,4R)-2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-iodobicyclo[2.2.1]heptane
SMILESFC(F)(Cl)C(F)(F)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1I
InChIInChI=1S/C9H10ClF4I/c10-9(13,14)8(11,12)6-4-1-2-5(3-4)7(6)15/h4-7H,1-3H2/t4-,5+,6+,7+/m0/s1
InChIKeyJLUVWZGXZKGTCX-BDVNFPICSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (1S,2S,3R,4R)-2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-iodobicyclo[2.2.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-iodobicyclo[2.2.1]heptane?
The IUPAC name of (1S,2S,3R,4R)-2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-iodobicyclo[2.2.1]heptane (CID 101419423) is (1S,2S,3R,4R)-2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-iodobicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2S,3R,4R)-2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-iodobicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2S,3R,4R)-2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-iodobicyclo[2.2.1]heptane is FC(F)(Cl)C(F)(F)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1I.
What is the InChIKey of (1S,2S,3R,4R)-2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-iodobicyclo[2.2.1]heptane?
The InChIKey is JLUVWZGXZKGTCX-BDVNFPICSA-N. The full InChI is InChI=1S/C9H10ClF4I/c10-9(13,14)8(11,12)6-4-1-2-5(3-4)7(6)15/h4-7H,1-3H2/t4-,5+,6+,7+/m0/s1.
What are the key properties of (1S,2S,3R,4R)-2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-iodobicyclo[2.2.1]heptane?
(1S,2S,3R,4R)-2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-iodobicyclo[2.2.1]heptane has a molecular weight of 356.53 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-iodobicyclo[2.2.1]heptane is sourced from PubChem (CID 101419423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).